Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 915213-54-6 | MDL No. : | MFCD18909256 |
Formula : | C10H16F2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GZWGGXBBJGJHBC-UHFFFAOYSA-N |
M.W : | 206.23 g/mol | Pubchem ID : | 59304597 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.9 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 49.49 |
TPSA : | 26.3 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.75 cm/s |
Log Po/w (iLOGP) : | 2.56 |
Log Po/w (XLOGP3) : | 2.55 |
Log Po/w (WLOGP) : | 3.61 |
Log Po/w (MLOGP) : | 2.48 |
Log Po/w (SILICOS-IT) : | 2.91 |
Consensus Log Po/w : | 2.82 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.46 |
Solubility : | 0.713 mg/ml ; 0.00346 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.75 |
Solubility : | 0.367 mg/ml ; 0.00178 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.76 |
Solubility : | 0.362 mg/ml ; 0.00175 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.03 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
![]() |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | Stage #2: With hydrogenchloride In water |
The compound 223e (3.2 g, 15.5 mmol) was dissolved in MeOH (5 ml) and treated with LiOH (559 mg, 23.3 mmol) overnight. The reaction mixture was acidified by 3 N HCl to pH 4 and extracted with CH2Cl2. The extract was dried over Na2SO4 and concentrated to afford 223f as brown oil (3 g, 100percent). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | With diethylamino-sulfur trifluoride In dichloromethane at 20℃; for 3 h; | The compound 223d (4.6 g) was dissolved in CH2Cl2 (10 ml) and treated with diethylaminosulfur trifluoride (DAST, 5 ml) at room temperature for 3 hours. The reaction mixture was poured into ice/water (30 ml) and extracted with CH2Cl2. The extract was washed with satd. aqueous NaHCO3, brine, dried over Na2SO4 and concentrated to afford 223e as brown oil (3.2 g, 62percent). |
0.4 g | With ethanol; (bis-(2-methoxyethyl)amino)sulfur trufluoride In dichloromethane at 20℃; for 16 h; | To a solution ofethyl 2-(4-oxocyclohexyl)acetate(0.4 g) inDCM(5 mL) was addedDeoxo-Fluor®(0.881 mL) andEtOH(0.038 mL). The reaction mixture was stirred at rt for 16 h and then diluted with sat. NaHCO3and EtOAc. The organic phase was washed with water, sat. NaCl and dried over anhydrous Na2SO4, filtered and dried to yield ethyl 2-(4,4-difluorocyclohexyl)acetate (0.4 g). To a solution ofethyl 2-(4,4-difluorocyclohexyl) acetateinTHF/MeOH(2 mL) was added 1NNaOH(1 mL), and the reaction mixture was stirred at rt for 16 h. The reaction mixture was concentrated, then diluted with EtOAc and acidified with 1N HCl. The organic phase was washed with sat. NaCl, dried over anhydrous Na2SO4, filtered and concentrated to yield2-(4,4-difluorocyclohexyl)acetic acidas ayellowsolid.1H NMR (400 MHz, DMSO-d6) ppm 12.13 (1H, br. s.), 2.06-2.28 (3H, m), 1.92-2.03 (1H, m), 1.72-1.91 (4H, m), 1.31-1.48 (1H, m), 1.10-1.31 (2H, m). |
[ 178312-47-5 ]
Ethyl 4,4-difluorocyclohexanecarboxylate
Similarity: 0.95
[ 22515-16-8 ]
Diethyl 4,4-difluoroheptanedioate
Similarity: 0.92
[ 681128-38-1 ]
Ethyl 3,3-difluorocyclobutanecarboxylate
Similarity: 0.90
[ 915030-40-9 ]
2-(4,4-Difluorocyclohexyl)acetic acid
Similarity: 0.81
[ 260352-79-2 ]
Butyl 2,2-difluorocyclopropanecarboxylate
Similarity: 0.79
[ 178312-47-5 ]
Ethyl 4,4-difluorocyclohexanecarboxylate
Similarity: 0.95
[ 681128-38-1 ]
Ethyl 3,3-difluorocyclobutanecarboxylate
Similarity: 0.90
[ 915030-40-9 ]
2-(4,4-Difluorocyclohexyl)acetic acid
Similarity: 0.81
[ 260352-79-2 ]
Butyl 2,2-difluorocyclopropanecarboxylate
Similarity: 0.79
[ 122665-97-8 ]
4,4-Difluorocyclohexanecarboxylic acid
Similarity: 0.76
[ 178312-47-5 ]
Ethyl 4,4-difluorocyclohexanecarboxylate
Similarity: 0.95
[ 22515-16-8 ]
Diethyl 4,4-difluoroheptanedioate
Similarity: 0.92
[ 681128-38-1 ]
Ethyl 3,3-difluorocyclobutanecarboxylate
Similarity: 0.90
[ 260352-79-2 ]
Butyl 2,2-difluorocyclopropanecarboxylate
Similarity: 0.79
[ 428-97-7 ]
Diethyl 2,2-difluoropentanedioate
Similarity: 0.75